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Adsorption Isotherm Parameter Estimation in Nonlinear Liquid Chromatography
Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Scientific Computing. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Numerical Analysis.
2005 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis concerns the development and validation of methods for the industrially important area of adsorption isotherm parameter estimation in preparative, nonlinear high performance liquid chromatography (HPLC). Preparative chromatography is a powerful separation method to get pure compounds from more or less complex liquid mixtures, e.g., mixtures of mirror-image molecules. Computer simulations can be used to optimize preparative chromatography, but then competitive adsorption isotherm parameters are usually required. Here two methods to estimate adsorption isotherm parameters are treated: (i) the perturbation peak (PP) method and (ii) the inverse method (IM).

A new theory for the PP method was derived and led to a new injection technique which was validated experimentally. This injection technique solved the severe problem with vanishing peaks and enabled us to use the PP method to estimate binary competitive adsorption isotherms valid over a broad concentration range. Also, the injection technique made it possible to estimate competitive adsorption isotherms for a quaternary mixture for the first time. Finally, an interesting perturbation peak phenomenon, known as the “Helfferich Paradox”, was experimentally verified for the first time.

The IM is a relatively new method to determine adsorption isotherm parameters. It has the advantage of requiring very small samples, but also requires an advanced computer algorithm. An improved implementation of this computer algorithm was developed and tested experimentally. Also, a variant of the IM called “the inverse method on plateaus” was tested experimentally and the estimated adsorption isotherm parameters were shown to be valid over a broader concentration range than those estimated with the standard IM.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis , 2005. , p. 24
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 96
Keywords [en]
High performance liquid chromatography (HPLC), Preparative chromatography, Competitive adsorption isotherm parameters, Perturbation peak (PP) method, Inverse method (IM), Computer simulation, Parameter estimation, Numerical method
National Category
Computational Mathematics Analytical Chemistry
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:uu:diva-5971ISBN: 91-554-6355-X (print)OAI: oai:DiVA.org:uu-5971DiVA, id: diva2:167042
Public defence
2005-10-19, Room B21, Uppsala Biomedical Centre, Husargatan 3, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2005-09-27 Created: 2005-09-27 Last updated: 2018-01-23Bibliographically approved
List of papers
1. Theoretical and experimental study of binary perturbation peaks with focus on peculiar retention behaviour and vanishing peaks in chiral liquid chromatography
Open this publication in new window or tab >>Theoretical and experimental study of binary perturbation peaks with focus on peculiar retention behaviour and vanishing peaks in chiral liquid chromatography
2003 (English)In: Journal of Chromatography A, ISSN 0021-9673, E-ISSN 1873-3778, Vol. 991, p. 31-45Article in journal (Refereed) Published
Keywords
perturbation method, adsorption isotherms, enantiomer separation, retention behaviour
National Category
Analytical Chemistry Computational Mathematics
Identifiers
urn:nbn:se:uu:diva-91957 (URN)10.1016/S0021-9673(03)00213-9 (DOI)
Available from: 2004-09-01 Created: 2004-09-01 Last updated: 2018-01-23Bibliographically approved
2. Validation of the Accuracy of the Perturbation Peak Method for Determination of Single and Binary Adsorption Isotherm Parameters in LC
Open this publication in new window or tab >>Validation of the Accuracy of the Perturbation Peak Method for Determination of Single and Binary Adsorption Isotherm Parameters in LC
2004 (English)In: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 76, p. 4856-4865Article in journal (Refereed) Published
National Category
Analytical Chemistry Computational Mathematics
Identifiers
urn:nbn:se:uu:diva-91958 (URN)10.1021/ac0497407 (DOI)
Available from: 2004-09-01 Created: 2004-09-01 Last updated: 2018-01-23Bibliographically approved
3. Validation of the Accuracy of the Perturbation Peak Method for Determination of Multicomponent Adsorption Isotherm Parameters in LC
Open this publication in new window or tab >>Validation of the Accuracy of the Perturbation Peak Method for Determination of Multicomponent Adsorption Isotherm Parameters in LC
2004 (English)In: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 76, p. 5472-5478Article in journal (Refereed) Published
National Category
Analytical Chemistry Computational Mathematics
Identifiers
urn:nbn:se:uu:diva-91959 (URN)10.1021/ac049632k (DOI)
Available from: 2004-09-01 Created: 2004-09-01 Last updated: 2018-01-23Bibliographically approved
4. Experimental Proof of a Chromatographic Paradox: Are the injected molecules in the peak?
Open this publication in new window or tab >>Experimental Proof of a Chromatographic Paradox: Are the injected molecules in the peak?
2004 (English)In: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 76, p. 953-958Article in journal (Refereed) Published
National Category
Analytical Chemistry Computational Mathematics
Identifiers
urn:nbn:se:uu:diva-96953 (URN)10.1021/ac030268j (DOI)
Available from: 2008-04-04 Created: 2008-04-04 Last updated: 2018-01-23Bibliographically approved
5. An improved algorithm for solving inverse problems in liquid chromatography
Open this publication in new window or tab >>An improved algorithm for solving inverse problems in liquid chromatography
2006 (English)In: Computers and Chemical Engineering, ISSN 0098-1354, E-ISSN 1873-4375, Vol. 30, p. 1381-1391Article in journal (Refereed) Published
Keywords
inverse problem, inverse method, PDE, liquid chromatography (LC), adsorption isotherms
National Category
Computational Mathematics Analytical Chemistry
Identifiers
urn:nbn:se:uu:diva-95291 (URN)10.1016/j.compchemeng.2006.03.004 (DOI)000239163300005 ()
Available from: 2006-12-22 Created: 2006-12-22 Last updated: 2018-01-23Bibliographically approved
6. Accurate and rapid estimation of adsorption isotherms in liquid chromatography using the inverse method on plateaus
Open this publication in new window or tab >>Accurate and rapid estimation of adsorption isotherms in liquid chromatography using the inverse method on plateaus
2005 (English)In: Journal of Chromatography A, ISSN 0021-9673, E-ISSN 1873-3778, Vol. 1099, p. 167-174Article in journal (Refereed) Published
Keywords
inverse method, numerical method, LC, competitive adsorption isotherms
National Category
Analytical Chemistry Computational Mathematics
Identifiers
urn:nbn:se:uu:diva-95292 (URN)10.1016/j.chroma.2005.10.043 (DOI)
Available from: 2006-12-22 Created: 2006-12-22 Last updated: 2018-01-23Bibliographically approved

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